NP-MRD: Showing NP-Card for (4as,5r,8ar)-5-{[(1s,2r,3s,4as,7s,8as)-1,2,3,7-tetrahydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione (NP0179686)

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Record Information

Version

2.0

Created at

2022-09-03 17:54:43 UTC

Updated at

2022-09-03 17:54:43 UTC

NP-MRD ID

NP0179686

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4as,5r,8ar)-5-{[(1s,2r,3s,4as,7s,8as)-1,2,3,7-tetrahydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione

Description

CHEMBL1077622 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (4as,5r,8ar)-5-{[(1s,2r,3s,4as,7s,8as)-1,2,3,7-tetrahydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione is found in Dichrostachys cinerea. Based on a literature review very few articles have been published on CHEMBL1077622.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032219542D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309032219542D          

 47 52  0  0  1  0            999 V2000
   -1.5537    4.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302    4.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    3.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820    0.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    2.1298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3683    1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    2.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937    2.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    3.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    3.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    4.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441    1.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    2.8145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7451    2.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    1.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    1.4072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6621    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2159    0.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9935   -0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4763   -0.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224   -2.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -2.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3561   -2.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0798   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196   -0.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    4.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 27  1  6  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 28 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  1  0  0  0
 21 46  1  0  0  0  0
  3 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0179686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)[C@]2([C@H](C[C@@]3(O)[C@](C)(O)[C@@H](O)C[C@H]4C(C)(C)C[C@H](O)C[C@]34C)C(C)=CC[C@H]2C1=O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O11/c1-17-7-8-20-31(43)25(46-6)12-28(42)36(20,29-11-23(40)30-22(39)9-18(37)10-24(30)47-29)21(17)16-35(45)33(4)15-19(38)14-32(2,3)26(33)13-27(41)34(35,5)44/h7,9-12,19-21,26-27,37-39,41,44-45H,8,13-16H2,1-6H3/t19-,20-,21+,26-,27-,33-,34+,35-,36-/m0/s1

> <INCHI_KEY>
CUTOXMFEWLGUMD-BJKXCROMSA-N

> <FORMULA>
C36H44O11

> <MOLECULAR_WEIGHT>
652.737

> <EXACT_MASS>
652.288362237

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.76773935668606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,5R,8aR)-5-{[(1S,2R,3S,4aS,7S,8aS)-1,2,3,7-tetrahydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxy-6-methyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-dione

> <JCHEM_LOGP>
2.8094431013333327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.191367918832208

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.588590842054261

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7021081373770395

> <JCHEM_POLAR_SURFACE_AREA>
191.04999999999998

> <JCHEM_REFRACTIVITY>
173.81420000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,5R,8aR)-5-{[(1S,2R,3S,4aS,7S,8aS)-1,2,3,7-tetrahydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5H-naphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.933   8.222   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.395   7.696   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.134   6.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.461   5.350   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.188   4.084   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.069   2.110   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.845   3.976   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.688   2.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.847   0.549   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.573   2.458   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.534   1.096   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.214   3.807   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.110   5.085   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.451   3.301   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.464   5.872   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.766   6.166   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.145   7.690   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.292   4.719   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.302   3.539   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.829   2.092   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.741   5.254   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.258   5.521   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.247   4.341   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.721   2.894   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.379   3.406   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.204   2.627   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.089   1.434   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.169   0.628   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.613  -1.087   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.361  -0.738   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.348  -4.382   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.653  -4.572   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.568  -3.792   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.105  -2.043   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.416  -0.954   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.751   6.433   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.853   8.369   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   21   26                                             
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   12   20                                                  
CONECT   20   19    8                                                       
CONECT   21    7   22   46                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    7   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30   43                                             
CONECT   29   28                                                            
CONECT   30   28   31   32   39                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   30   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   28   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   21    3   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₄O₁₁

Average Mass

652.7370 Da

Monoisotopic Mass

652.28836 Da

IUPAC Name

(4aS,5R,8aR)-5-{[(1S,2R,3S,4aS,7S,8aS)-1,2,3,7-tetrahydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxy-6-methyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-dione

Traditional Name

(4aS,5R,8aR)-5-{[(1S,2R,3S,4aS,7S,8aS)-1,2,3,7-tetrahydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5H-naphthalene-1,4-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)[C@]2([C@H](C[C@@]3(O)[C@](C)(O)[C@@H](O)C[C@H]4C(C)(C)C[C@H](O)C[C@]34C)C(C)=CC[C@H]2C1=O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C36H44O11/c1-17-7-8-20-31(43)25(46-6)12-28(42)36(20,29-11-23(40)30-22(39)9-18(37)10-24(30)47-29)21(17)16-35(45)33(4)15-19(38)14-32(2,3)26(33)13-27(41)34(35,5)44/h7,9-12,19-21,26-27,37-39,41,44-45H,8,13-16H2,1-6H3/t19-,20-,21+,26-,27-,33-,34+,35-,36-/m0/s1

InChI Key

CUTOXMFEWLGUMD-BJKXCROMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dichrostachys cinerea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Labdane diterpenoid
Chromone
1-benzopyran
Benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Cyclohexenone
Cyclitol or derivatives
Benzenoid
Pyran
Heteroaromatic compound
Cyclic alcohol
Vinylogous ester
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Ketone
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.81	ChemAxon
pKa (Strongest Acidic)	6.59	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191.05 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	173.81 m³·mol⁻¹	ChemAxon
Polarizability	67.77 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24664259

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46882801

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4as,5r,8ar)-5-{[(1s,2r,3s,4as,7s,8as)-1,2,3,7-tetrahydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione (NP0179686)

MOL for NP0179686 ((4as,5r,8ar)-5-{[(1s,2r,3s,4as,7s,8as)-1,2,3,7-tetrahydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

3D MOL for NP0179686 ((4as,5r,8ar)-5-{[(1s,2r,3s,4as,7s,8as)-1,2,3,7-tetrahydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

3D SDF for NP0179686 ((4as,5r,8ar)-5-{[(1s,2r,3s,4as,7s,8as)-1,2,3,7-tetrahydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

3D-SDF for NP0179686 ((4as,5r,8ar)-5-{[(1s,2r,3s,4as,7s,8as)-1,2,3,7-tetrahydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

PDB for NP0179686 ((4as,5r,8ar)-5-{[(1s,2r,3s,4as,7s,8as)-1,2,3,7-tetrahydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

3D PDB for NP0179686 ((4as,5r,8ar)-5-{[(1s,2r,3s,4as,7s,8as)-1,2,3,7-tetrahydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

SMILES for NP0179686 ((4as,5r,8ar)-5-{[(1s,2r,3s,4as,7s,8as)-1,2,3,7-tetrahydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

INCHI for NP0179686 ((4as,5r,8ar)-5-{[(1s,2r,3s,4as,7s,8as)-1,2,3,7-tetrahydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

Structure for NP0179686 ((4as,5r,8ar)-5-{[(1s,2r,3s,4as,7s,8as)-1,2,3,7-tetrahydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

3D Structure for NP0179686 ((4as,5r,8ar)-5-{[(1s,2r,3s,4as,7s,8as)-1,2,3,7-tetrahydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)